cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

C30H26F3N5O — CID 123286009

IUPACcyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(C(F)(F)F)cc32)CCNC1
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)23-8-10-25-26(14-23)38(17-29(11-12-34-16-29)27(39)19-3-4-19)28(36-25)20-5-1-18(2-6-20)21-7-9-24-22(13-21)15-35-37-24/h1-2,5-10,13-15,19,34H,3-4,11-12,16-17H2,(H,35,37)/t29-/m0/s1
InChIKeyZSUIKBXMSAGSKC-LJAQVGFWSA-N
MW529.57 g/mol
LogP6.22
Rot. Bonds6

About cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (PubChem CID 123286009) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
PubChem CID123286009
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(C(F)(F)F)cc32)CCNC1
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)23-8-10-25-26(14-23)38(17-29(11-12-34-16-29)27(39)19-3-4-19)28(36-25)20-5-1-18(2-6-20)21-7-9-24-22(13-21)15-35-37-24/h1-2,5-10,13-15,19,34H,3-4,11-12,16-17H2,(H,35,37)/t29-/m0/s1
InChIKeyZSUIKBXMSAGSKC-LJAQVGFWSA-N
XLogP6.22
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (CID 123286009) is cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is O=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(C(F)(F)F)cc32)CCNC1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The InChIKey is ZSUIKBXMSAGSKC-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H26F3N5O/c31-30(32,33)23-8-10-25-26(14-23)38(17-29(11-12-34-16-29)27(39)19-3-4-19)28(36-25)20-5-1-18(2-6-20)21-7-9-24-22(13-21)15-35-37-24/h1-2,5-10,13-15,19,34H,3-4,11-12,16-17H2,(H,35,37)/t29-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone has a molecular weight of 529.57 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 123286009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).